(5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride

C13H20ClF3N2O2 — CID 127021232

IUPAC(5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESCC(=O)N1CCC2(CC1)CN(C)C(=O)C[C@H]2C(F)(F)F.Cl
InChIInChI=1S/C13H19F3N2O2.ClH/c1-9(19)18-5-3-12(4-6-18)8-17(2)11(20)7-10(12)13(14,15)16;/h10H,3-8H2,1-2H3;1H/t10-;/m1./s1
InChIKeyZPGZWGOUYCQNIV-HNCPQSOCSA-N
MW328.76 g/mol
LogP2.08
Rot. Bonds

About (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride

(5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride (PubChem CID 127021232) has the molecular formula C13H20ClF3N2O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride.

Molecular Properties

Compound Name(5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
PubChem CID127021232
Molecular FormulaC13H20ClF3N2O2
Molecular Weight328.76 g/mol
Exact Mass328.12
IUPAC Name(5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
SMILESCC(=O)N1CCC2(CC1)CN(C)C(=O)C[C@H]2C(F)(F)F.Cl
InChIInChI=1S/C13H19F3N2O2.ClH/c1-9(19)18-5-3-12(4-6-18)8-17(2)11(20)7-10(12)13(14,15)16;/h10H,3-8H2,1-2H3;1H/t10-;/m1./s1
InChIKeyZPGZWGOUYCQNIV-HNCPQSOCSA-N
XLogP2.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The IUPAC name of (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride (CID 127021232) is (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride.
What is the SMILES notation for (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The canonical SMILES for (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride is CC(=O)N1CCC2(CC1)CN(C)C(=O)C[C@H]2C(F)(F)F.Cl.
What is the InChIKey of (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
The InChIKey is ZPGZWGOUYCQNIV-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H19F3N2O2.ClH/c1-9(19)18-5-3-12(4-6-18)8-17(2)11(20)7-10(12)13(14,15)16;/h10H,3-8H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride?
(5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride has a molecular weight of 328.76 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-acetyl-2-methyl-5-(trifluoromethyl)-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride is sourced from PubChem (CID 127021232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).